Geometry & MOs

Info

ID:	440794
PubChem CID:	135231489
Reduced:	ClO2N4H17C20 (1)
Stoich.:	AB2C4D17E20 (1)
Weight, g/mol:	491.225658
ΔH_f, kcal/mol:	-12.01
Dipole, Da:	4.57
IP(EA), eV:	-9.04(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-methyl-4-(4-methylpiperazin-1-yl)-4-[5-methyl-3-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1,2,4-triazol-1-yl]but-1-en-1-amine

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)Cl)NC(=O)C2=CC=C(C=C2)NC(=O)NCC3=CC=NC=C3

DOS

IR

Vibrations